GENERAL INFO

Title: 000156880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 F 5 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1656.59193583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8253 -5.5991 3.0424 11.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5298 -178.8927 -171.9875 40.9967 -13.6172 -5.7041

JOB |

Energies

Energy Value Units
SCF Done: -1656.59197557 Eh
Zero-point correction 0.287490 Eh
Thermal correction to Energy 0.314471 Eh
Thermal correction to Enthalpy 0.315416 Eh
Thermal correction to Gibbs Free Energy 0.223098 Eh
Sum of electronic and zero-point Energies -1656.304486 Eh
Sum of electronic and thermal Energies -1656.277504 Eh
Sum of electronic and thermal Enthalpies -1656.276560 Eh
Sum of electronic and thermal Free Energies -1656.368878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7124 -6.2888 1.8100 11.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9693 -169.1150 -181.4273 -39.4763 17.3843 4.2642

Report data Creative Commons License
This HTML file Creative Commons License